###############################################################################
# Jauch, W.;Palmer, A. (1999)
# Physical Review, Serie 3. B - Condensed Matter (18,1978-) 60, 2961-2963
# Anomalous zero-point motion in Sr Ti O3: Results from gamma-ray diffraction
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_56718-ICSD
_database_code_ICSD                56718
_audit_creation_date               2003-04-01
_chemical_name_systematic
'Strontium titanate - LT'
_chemical_formula_structural       
'Sr (Ti O3)'
_chemical_formula_sum              
'O3 Sr1 Ti1'
_publ_section_title                
'O3 Sr1 Ti1'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Physical Review, Serie 3. B - Condensed ' 1999 60 2961 2963 PRBMDO
loop_
_publ_author_name
Jauch, W.;Palmer, A.
_cell_length_a                     5.507
_cell_length_b                     5.507
_cell_length_c                     7.796
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       236.4302
_cell_formula_units_Z              4.000
_symmetry_space_group_name_H-M     'I 4/m c m'
_symmetry_Int_Tables_number        140
_refine_ls_R_factor_all            0.0271
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1   'y, x, -z+1/2'
   2   '-y, -x, -z+1/2'
   3   '-y, x, -z'
   4   'y, -x, -z'
   5   'x, -y, -z+1/2'
   6   '-x, y, -z+1/2'
   7   'x, y, -z'
   8   '-x, -y, -z'
   9   '-y, -x, z+1/2'
  10   'y, x, z+1/2'
  11   'y, -x, z'
  12   '-y, x, z'
  13   '-x, y, z+1/2'
  14   'x, -y, z+1/2'
  15   '-x, -y, z'
  16   'x, y, z'
  17   'y+1/2, x+1/2, -z'
  18   '-y+1/2, -x+1/2, -z'
  19   '-y+1/2, x+1/2, -z+1/2'
  20   'y+1/2, -x+1/2, -z+1/2'
  21   'x+1/2, -y+1/2, -z'
  22   '-x+1/2, y+1/2, -z'
  23   'x+1/2, y+1/2, -z+1/2'
  24   '-x+1/2, -y+1/2, -z+1/2'
  25   '-y+1/2, -x+1/2, z'
  26   'y+1/2, x+1/2, z'
  27   'y+1/2, -x+1/2, z+1/2'
  28   '-y+1/2, x+1/2, z+1/2'
  29   '-x+1/2, y+1/2, z'
  30   'x+1/2, -y+1/2, z'
  31   '-x+1/2, -y+1/2, z+1/2'
  32   'x+1/2, y+1/2, z+1/2'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+     2.
Ti4+     4.
O2-     -2.
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sr1 Sr2+ 4 b 0 0.5 0.25 0. 1.
Ti1 Ti4+ 4 c 0 0 0 0. 1.
O1 O2- 4 a 0 0 0.25 0. 1.
O2 O2- 8 h 0.2412(3) 0.7412 0 0. 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sr1 Sr2+ 0.00288(2) 0.00288 0.00278(3) 0 0 0
Ti1 Ti4+ 0.00286(3) 0.00286 0.00286(5) 0 0 0
O1 O2- 0.00567(14) 0.00567 0.0039(2) 0 0 0
O2 O2- 0.00429(23) 0.00429 0.00587(14) 0.00063(26) 0 0
#End of data_56718-ICSD

